4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid

C12H18F3NO4 — CID 142457403

IUPAC4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid
SMILESCOC(=O)[C@@H]1CCN(CCCC(=O)O)[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-20-11(19)8-4-6-16(5-2-3-10(17)18)9(7-8)12(13,14)15/h8-9H,2-7H2,1H3,(H,17,18)/t8-,9+/m1/s1
InChIKeyFKJJMPLEUKALPR-BDAKNGLRSA-N
MW297.27 g/mol
LogP1.67
Rot. Bonds5

About 4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid

4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid (PubChem CID 142457403) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid
PubChem CID142457403
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid
SMILESCOC(=O)[C@@H]1CCN(CCCC(=O)O)[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-20-11(19)8-4-6-16(5-2-3-10(17)18)9(7-8)12(13,14)15/h8-9H,2-7H2,1H3,(H,17,18)/t8-,9+/m1/s1
InChIKeyFKJJMPLEUKALPR-BDAKNGLRSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid (CID 142457403) is 4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid is COC(=O)[C@@H]1CCN(CCCC(=O)O)[C@H](C(F)(F)F)C1.
What is the InChIKey of 4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The InChIKey is FKJJMPLEUKALPR-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-20-11(19)8-4-6-16(5-2-3-10(17)18)9(7-8)12(13,14)15/h8-9H,2-7H2,1H3,(H,17,18)/t8-,9+/m1/s1.
What are the key properties of 4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid?
4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid has a molecular weight of 297.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 142457403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).